Chemical : (11S,24S)-11,24-Dimethyl-1,4,7,16,19-pentaoxa-10,13,22,25-tetraazacycloheptacosane-9,12,23,26-tetrone
Casrn : 263767-85-7 |
MolName : (11S,24S)-11,24-Dimethyl-1,4,7,16,19-pentaoxa-10,13,22,25-tetraazacycloheptacosane-9,12,23,26-tetrone |
MolecularFormula : C20H36N4O9 |
Smiles : C[C@@H](C(NCCOCCOCCNC([C@H](C)NC(COCCOCCOC1)=O)=O)=O)NC1=O |
InChI : InChI=1S/C20H36N4O9/c1-15-19(27)21-3-5-29-7-8-30-6-4-22-20(28)16(2)24-18(26)14-33-12-10-31-9-11-32-13-17(25)23-15/h15-16H,3-14H2,1-2H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t15-,16-/m0/s1 |
InChIK : LSIJXRJUOMASAO-HOTGVXAUSA-N |
CanonicalSyTyLFy : d204bfeea5353e06 |
TotalMolweight : 476.525 |
Molweight : 476.525 |
MonoisotopicMass : 476.248231 |
CLogP : -3.4091 |
CLogS : 0.041 |
H Acceptors : 13 |
H Donors : 4 |
TotalSurfaceArea : 381.48 |
Relative PSA : 0.38796 |
PolarSurfaceArea : 162.55 |
Druglikeness : -9.2529 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.48485 |
Molecula Flexibility : 0.42965 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 2 |
Rings Closures : 1 |
Sp3Atoms : 21 |
Symmetricatoms : 16 |
Amides : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
2 Click to Load Molecule - (11S,24S)-11,24-Dimethyl-1,4,7,16,19-pentaoxa-10,13,22,25-tetraazacycloheptacosane-9,12,23,26-tetrone
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